(2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol

C22H26BrN3O2 — CID 172677425

IUPAC(2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccc(Br)cc1)CN1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H26BrN3O2/c23-18-5-7-21(8-6-18)28-16-20(27)15-26-11-9-25(10-12-26)14-19-13-17-3-1-2-4-22(17)24-19/h1-8,13,20,24,27H,9-12,14-16H2/t20-/m0/s1
InChIKeyDBRPLQZOFYYYFY-FQEVSTJZSA-N
MW444.37 g/mol
LogP3.49
Rot. Bonds7

About (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol

(2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol (PubChem CID 172677425) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol
PubChem CID172677425
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name(2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](COc1ccc(Br)cc1)CN1CCN(Cc2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H26BrN3O2/c23-18-5-7-21(8-6-18)28-16-20(27)15-26-11-9-25(10-12-26)14-19-13-17-3-1-2-4-22(17)24-19/h1-8,13,20,24,27H,9-12,14-16H2/t20-/m0/s1
InChIKeyDBRPLQZOFYYYFY-FQEVSTJZSA-N
XLogP3.49
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol (CID 172677425) is (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol is O[C@H](COc1ccc(Br)cc1)CN1CCN(Cc2cc3ccccc3[nH]2)CC1.
What is the InChIKey of (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is DBRPLQZOFYYYFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c23-18-5-7-21(8-6-18)28-16-20(27)15-26-11-9-25(10-12-26)14-19-13-17-3-1-2-4-22(17)24-19/h1-8,13,20,24,27H,9-12,14-16H2/t20-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol?
(2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 444.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenoxy)-3-[4-(1H-indol-2-ylmethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 172677425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).